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[ CAS No. 3760-56-3 ] {[proInfo.proName]}

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Chemical Structure| 3760-56-3
Chemical Structure| 3760-56-3
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Product Details of [ 3760-56-3 ]

CAS No. :3760-56-3 MDL No. :MFCD00233173
Formula : C12H21N Boiling Point : -
Linear Structure Formula :- InChI Key :XCHCBBMKEGFANZ-UHFFFAOYSA-N
M.W : 179.30 Pubchem ID :12722274
Synonyms :

Calculated chemistry of [ 3760-56-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.33
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0353 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0122 mg/ml ; 0.0000678 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0169 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.82

Safety of [ 3760-56-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3760-56-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3760-56-3 ]

[ 3760-56-3 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 75-77-4 ]
  • [ 3760-56-3 ]
  • [ 149401-90-1 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium 1.) n-Hexan, 2.) Tetrahydrofuran, n-Hexan, Rueckfluss, 2 h; Yield given. Multistep reaction;
  • 2
  • [ 3760-56-3 ]
  • [ 507-20-0 ]
  • [ 3760-57-4 ]
YieldReaction ConditionsOperation in experiment
53% at -78 - 20℃;
  • 3
  • [ 3760-56-3 ]
  • 2,5-Di-tert-butylpyrrolium-tetrafluoroborat [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrafluoroboric acid In diethyl ether
  • 4
  • [ 623-03-0 ]
  • [ 3760-56-3 ]
  • 2,5-Di-tert-butyl-3-(4-cyanophenyl)pyrrole [ No CAS ]
  • 2,5-Di-tert-butyl-3,4-bis(4-cyanophenyl)pyrrole [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 30% 2: 25% With 4,4'-bipyridine; potassium hydroxide; potassium <i>tert</i>-butylate at -38℃; electrochemical reaction: undevided cell filled with liq. NH3; KBr as supporting electrolyte; reference electrode: Ag/Ag(1+); cathode: stainless steel; sacrificial magnesium anode; i = 0.5 A/dm2; other aromatic chlorides;
1: 25% 2: 30% With 4,4'-bipyridine at -38℃; electrochemical reaction: undevided cell filled with liq. NH3; KBr as supporting electrolyte; reference electrode: Ag/Ag(1+); cathode: stainless steel; sacrificial magnesium anode; i = 0.5 A/dm2;
  • 5
  • [ 873-32-5 ]
  • [ 3760-56-3 ]
  • 2,5-Di-tert-butyl-3-(2-cyanophenyl)pyrrole [ No CAS ]
  • 2,5-Di-tert-butyl-3,4-bis(2-cyanophenyl)pyrrole [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 13% 2: 60% With 4,4'-bipyridine at -38℃; electrochemical reaction: undevided cell filled with liq. NH3; KBr as supporting electrolyte; reference electrode: Ag/Ag(1+); cathode: stainless steel; sacrificial magnesium anode; i = 0.5 A/dm2;
  • 6
  • [ 109-99-9 ]
  • [ 3760-56-3 ]
  • bis(tetrahydrofuran-O) lithium 2,5-di(tert-butyl)pyrrolide [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With n-butyllithium In diethyl ether at -78℃; to RT;
  • 7
  • [ 3760-56-3 ]
  • 2,5-di-tert-butylpyrrolyl lithium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With n-butyllithium In hexane at -78℃; to RT;
  • 9
  • [ 3760-56-3 ]
  • [ 146524-96-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) n-Butyllithium / 1.) n-Hexan, 2.) Tetrahydrofuran, n-Hexan, Rueckfluss, 2 h 2: 85 percent / 0.5 h / 140 °C
  • 10
  • [ 3760-56-3 ]
  • 2,3,5-Tri-tert-butyl-1-trimethylsilylpyrrol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 53 percent / -78 - 20 °C 2: 1.) n-Butyllithium / 1.) n-Heptan, n-Hexan, Sieden, 30 min, 2.) n-Heptan, n-Hexan, Sieden, 7 h
  • 11
  • [ 3760-56-3 ]
  • 2,5-Di-tert-butyl-1,3-bis(trimethylsilyl)pyrrol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) n-Butyllithium / 1.) n-Hexan, 2.) Tetrahydrofuran, n-Hexan, Rueckfluss, 2 h 2: 85 percent / 0.5 h / 140 °C 3: 1.) n-Butyllithium / 1.) n-Heptan, n-Hexan, Sieden, 20 min, 2.) n-Heptan, n-Hexan, Sieden, 8 h
  • 12
  • [ 3760-56-3 ]
  • [ 7646-79-9 ]
  • 2,2',5,5'-tetra-tert-butyl-1,1'-diazacobaltocene [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With n-C4H9Li In tetrahydrofuran; toluene CoCl2 added to a soln. of the lithiated pyrrole; evapn. after 1 h, extn. (n-pentane), crystn. (n-pentane, -78°C);
  • 13
  • [ 3760-56-3 ]
  • tin(ll) chloride [ No CAS ]
  • 2,2',5,5'-tetra-tert-butyl-1,1'-diazastannocene [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With n-C4H9Li In tetrahydrofuran; toluene stoichiometric amts. of SnCl2 are added to a soln. of lithiated 2,5-di-tert-butylpyrrole prepared from the pyrrole and n-BuLi in toluene and THF;; evapn. after 2 h; extn. with n-pentane; crystn. from n-pentane at -78°C;
  • 14
  • [ 3760-56-3 ]
  • iron(II) chloride [ No CAS ]
  • [ 129731-19-7 ]
YieldReaction ConditionsOperation in experiment
56% With n-butyl lithium; THF In toluene (Ar); added dropwise THF to suspn. of compounds; 1 h at room temp.; filtered; evapd. (vac.); dissolved in toluene; filtered; evapd. to dryness; recrystd. from n-pentane; elem. anal.;
  • 15
  • [ 3760-56-3 ]
  • lead(II) chloride [ No CAS ]
  • [ 140633-73-4 ]
YieldReaction ConditionsOperation in experiment
85% With BuLi In tetrahydrofuran; toluene THF added to the suspn., stirred for 2 h; evapd., extracted with pentane, recrystd.;
  • 16
  • [ 3760-56-3 ]
  • scandium tris(ortho-N,N-dimethylaminobenzyl) [ No CAS ]
  • [ 1033783-30-0 ]
YieldReaction ConditionsOperation in experiment
90% In tetrahydrofuran THF soln. of Bu2C4H2NH added to THF soln. of Sc complex at room temp., stirred for 12 h at 70°C; solvent removed under reduced pressure; washed by Et2O; recrystd. (toluene-hexane); detd. by XRD;
  • 17
  • [ 3760-56-3 ]
  • [Y(o-CH2C6H4N(methyl)2)3] [ No CAS ]
  • [ 1033783-31-1 ]
YieldReaction ConditionsOperation in experiment
72% In tetrahydrofuran THF soln. of Bu2C4H2NH added to THF soln. of Y complex at room temp., stirred overnight at 50°C; solvent removed under reduced pressure; washed by Et2O; recrystd. (hexane); detd. by XRD;
  • 18
  • [ 3760-56-3 ]
  • tris(o-dimethylaminobenzyl)La(III) [ No CAS ]
  • [ 1033783-32-2 ]
YieldReaction ConditionsOperation in experiment
69% In tetrahydrofuran THF soln. of Bu2C4H2NH added to THF soln. of Y complex at room temp., stirred for 1 h at room temp.; solvent removed under reduced pressure; washed by hexane, dissolved intoluene, solvent solw evapd.; detd. by XRD;
  • 20
  • [ 3760-56-3 ]
  • [Ba{N(SiMe3)2}2(THF)2] [ No CAS ]
  • [ 1256632-60-6 ]
YieldReaction ConditionsOperation in experiment
71% In tetrahydrofuran at 20℃; Inert atmosphere; 3 Example 3 Synthesis of barium bis(2,5-di-tert-butylpyrrolyl) bis tetrahydrofuran, i.e., Ba complex in Figure 1 as an Example 7 precursor Under a nitrogen atmosphere, 1.98g ( 0.011 moles) of 2,5-di-tert-butylpyrrole was dissolved with stirring in 25 ml of dry deoxygenated THF at room temperature. 3.34 g (0.0055 moles) of barium hexamethyldisilazide (THF)2 dissolved in 10 ml THF were added over 10 minutes, and the mixture was allowed to stir overnight. The solvent and volatiles were then removed from this reaction mixture under vacuum and collected in a liquid nitrogen trap. Gas chromatograph mass spectroscopy (GCMS) analysis of the resulting liquid showed a high concentration of hexamethyldisilazane, indicating that the deprotonation of the pyrrole had proceeded as desired. The remaining off-white solid reaction mixture was then dissolved in 35 ml of boiling hexane, allowed to cool to room temperature, and then stood overnight in a -20°C freezer. The hexane supernatant liquor was decanted off, and the resulting colorless crystals dried under vacuum to yield 2.5g of product (71% yield based on 2,5-di-tert-butylpyrrole).1H NMR : (500 MHz, C6D6): δ = 1.3 (m, 8H), δ = 1.45(s, 36H), δ = 3.5 (m, 8H), δ = 6.3 (s, 4H).
  • 22
  • [ 3760-56-3 ]
  • [ 131380-78-4 ]
  • [ 1256632-60-6 ]
YieldReaction ConditionsOperation in experiment
71% In tetrahydrofuran Inert atmosphere; 3 Synthesis of barium bis(2,5-di-tert-butylpyrrolyl) bis tetrahydrofuran, i.e., Ba complex in FIG. 1 as an Example 7 precursor Under a nitrogen atmosphere, 1.98 g (0.011 moles) of 2,5-di-tert-butylpyrrole was dissolved with stirring in 25 ml of dry deoxygenated THF at room temperature. 3.34 g (0.0055 moles) of barium hexamethyldisilazide (THF)2 dissolved in 10 ml THF were added over 10 minutes, and the mixture was allowed to stir overnight. The solvent and volatiles were then removed from this reaction mixture under vacuum and collected in a liquid nitrogen trap. Gas chromatograph mass spectroscopy (GCMS) analysis of the resulting liquid showed a high concentration of hexamethyldisilazane, indicating that the deprotonation of the pyrrole had proceeded as desired. The remaining off-white solid reaction mixture was then dissolved in 35 ml of boiling hexane, allowed to cool to room temperature, and then stood overnight in a -20° C. freezer. The hexane supernatant liquor was decanted off, and the resulting colorless crystals dried under vacuum to yield 2.5 g of product (71% yield based on 2,5-di-tert-butylpyrrole). 1H NMR: (500 MHz, C6D6): δ=1.3 (m, 8H), δ=1.45 (s, 36H), δ=3.5 (m, 8H), δ=6.3 (s, 4H).
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